(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid

C14H14N2O3 — CID 104504331

IUPAC(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cncc2ccccc12
InChIInChI=1S/C14H14N2O3/c1-9(17)16-13(6-14(18)19)12-8-15-7-10-4-2-3-5-11(10)12/h2-5,7-8,13H,6H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeySBGOXEUUQTYAKB-ZDUSSCGKSA-N
MW258.28 g/mol
LogP1.89
Rot. Bonds4

About (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid

(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid (PubChem CID 104504331) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid
PubChem CID104504331
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cncc2ccccc12
InChIInChI=1S/C14H14N2O3/c1-9(17)16-13(6-14(18)19)12-8-15-7-10-4-2-3-5-11(10)12/h2-5,7-8,13H,6H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeySBGOXEUUQTYAKB-ZDUSSCGKSA-N
XLogP1.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-3-quinolin-4-ylpropanoic acid
CID 63868077
3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63650219
(3R)-3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63649897
2-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504316
2-isoquinolin-4-ylbutanoic acid
CID 63940915
methyl 3-amino-3-isoquinolin-4-ylpropanoate
CID 104504325
(3R)-3-acetamido-3-quinolin-8-ylpropanoic acid
CID 63968660
2-isoquinolin-4-yl-2-(propan-2-ylamino)acetic acid
CID 104504257
2-isoquinolin-4-yl-2-(propylamino)acetic acid
CID 104504256
N-[(1R)-1-naphthalen-1-ylbutyl]acetamide
CID 101232635
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059
3-acetamido-3-[2-(difluoromethoxy)phenyl]propanoic acid
CID 63651224

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid?
The IUPAC name of (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid (CID 104504331) is (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid is CC(=O)N[C@@H](CC(=O)O)c1cncc2ccccc12.
What is the InChIKey of (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid?
The InChIKey is SBGOXEUUQTYAKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9(17)16-13(6-14(18)19)12-8-15-7-10-4-2-3-5-11(10)12/h2-5,7-8,13H,6H2,1H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid?
(3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-isoquinolin-4-ylpropanoic acid is sourced from PubChem (CID 104504331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).